3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile

C23H21N7OS — CID 71450028

IUPAC3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCc1cnc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc1
InChIInChI=1S/C23H21N7OS/c1-14-9-26-22(27-10-14)30-11-18-20(31)29(2)21(25)28-23(18,13-30)19-7-17(12-32-19)16-5-3-4-15(6-16)8-24/h3-7,9-10,12,18H,11,13H2,1-2H3,(H2,25,28)/t18-,23-/m0/s1
InChIKeyLATOBPWZBWTWEM-MBSDFSHPSA-N
MW443.54 g/mol
LogP2.50
Rot. Bonds3

About 3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile

3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 71450028) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
PubChem CID71450028
Molecular FormulaC23H21N7OS
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC Name3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCc1cnc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc1
InChIInChI=1S/C23H21N7OS/c1-14-9-26-22(27-10-14)30-11-18-20(31)29(2)21(25)28-23(18,13-30)19-7-17(12-32-19)16-5-3-4-15(6-16)8-24/h3-7,9-10,12,18H,11,13H2,1-2H3,(H2,25,28)/t18-,23-/m0/s1
InChIKeyLATOBPWZBWTWEM-MBSDFSHPSA-N
XLogP2.50
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 71450028) is 3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is Cc1cnc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc1.
What is the InChIKey of 3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The InChIKey is LATOBPWZBWTWEM-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-14-9-26-22(27-10-14)30-11-18-20(31)29(2)21(25)28-23(18,13-30)19-7-17(12-32-19)16-5-3-4-15(6-16)8-24/h3-7,9-10,12,18H,11,13H2,1-2H3,(H2,25,28)/t18-,23-/m0/s1.
What are the key properties of 3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 443.54 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 71450028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).